Compound Detail
CHEMBL1780224
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1780224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBSWMATYASLRBW-QYQHSDTDSA-N |
5
Targets
7
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
5.56
ALogP
5
HBA
0
HBD
54.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.19 | 8.09 | 6.5 | 3 |
| Leishmania donovani CHEMBL367 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.25 | 4.25 | 55700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 30.0 | % | Rattus norvegicus |
| T1/2 | 5.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6.5 | nM | 8.19 | Antimalarial activity against Plasmodium falciparum K1 assessed as inhibition of... | 24856305 |
| Plasmodium falciparum | IC50 | = | 7.6 | nM | 8.12 | Antimalarial activity against chloroquine and pyrimethamine resistant Plasmodium... | 24900219 |
| Plasmodium falciparum | IC50 | = | 11.0 | nM | 7.96 | Antimalarial activity against Plasmodium falciparum NFS4 assessed as inhibition ... | 24856305 |
| Leishmania donovani | IC50 | = | 6500.0 | nM | 5.19 | Antiparasitic activity against Leishmania donovani | 24900219 |
| Trypanosoma cruzi | IC50 | = | 11300.0 | nM | 4.95 | Antiparasitic activity against Trypanosoma cruzi | 24900219 |
| Trypanosoma brucei rhodesiense | IC50 | = | 36000.0 | nM | 4.44 | Antiparasitic activity against Trypanosoma brucei rhodesiense | 24900219 |
| L6 | IC50 | = | 55700.0 | nM | 4.25 | Cytotoxicity against rat L6 cells | 24900219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900219 | 10.1021/ml100120a | Plasmodium berghei | 13 |
| 24900219 | 10.1021/ml100120a | Unchecked | 4 |
| 24900219 | 10.1021/ml100120a | ADMET | 4 |
| 24900219 | 10.1021/ml100120a | Mus musculus | 3 |
| 24900219 | 10.1021/ml100120a | Rattus norvegicus | 2 |
| 24856305 | 10.1016/j.bmc.2014.04.066 | Plasmodium falciparum | 2 |
| 24900219 | 10.1021/ml100120a | Plasmodium falciparum | 1 |
| 24900219 | 10.1021/ml100120a | L6 | 1 |
| 24900219 | 10.1021/ml100120a | Adenosine receptor A3 | 1 |
| 24900219 | 10.1021/ml100120a | D(3) dopamine receptor | 1 |
| 24900219 | 10.1021/ml100120a | Trypanosoma brucei rhodesiense | 1 |
| 24900219 | 10.1021/ml100120a | Trypanosoma cruzi | 1 |
| 24900219 | 10.1021/ml100120a | Leishmania donovani | 1 |
| 24900219 | 10.1021/ml100120a | Blood | 1 |
Data from ChEMBL 36 via Core Engine